Pressure dependent topological, superconducting, optoelectronic and thermophysical properties of Ta2Se chalcogenide: Theoretical insights
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
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2026
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| _version_ | 1866912894428381184 |
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| author | Rahman, Tauhidur Abir, Jubair Hossan Sutradhar, Sourav Kumar Moly, Sraboni Saha Khatun, Mst. Maskura Afzal, Md. Asif Naqib, Saleh Hasan |
| author_facet | Rahman, Tauhidur Abir, Jubair Hossan Sutradhar, Sourav Kumar Moly, Sraboni Saha Khatun, Mst. Maskura Afzal, Md. Asif Naqib, Saleh Hasan |
| contents | Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles investigation of hydrostatic-pressure tuning in Ta2Se from 0 to 10 GPa, connecting the structural response, mechanical stability, thermophysical indicators, bonding evolution, electronic and optical behavior, lattice dynamics and superconductivity within a single framework. The derived thermophysical descriptors corroborate a pressure-stiffened lattice: density increases, Debye temperature rises, melting temperature is elevated and minimum thermal conductivity increases, whereas the Grüneisen parameter remains within a narrow window, suggesting no anomalous anharmonic softening. Bond population metrics and electron-density-difference analysis revealed a mixed metallic-covalent bonding picture dominated by a robust Ta-Ta metallic backbone, accompanied by pressure-strengthened Ta-Se hybridization. Electronic-structure calculations show persistent metallicity under compression; pressure broadens bands, reduces density of states at the Fermi level, reshapes the Fermi surface and points to a possible Lifshitz-type reconstruction without symmetry breaking. The optical response remained metallic with Drude-like low-energy behavior and pressure-tunable spectral features. The phonon dispersions exhibit no imaginary modes, confirming dynamical stability. Electron-phonon coupling calculations classify Ta2Se as a weak-coupling, phonon-mediated superconductor with Tc around 3.9 K, consistent with available experiments and establish pressure as a practical control knob for stability and superconductivity-relevant descriptors in this metal-rich layered platform. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2602_09727 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Pressure dependent topological, superconducting, optoelectronic and thermophysical properties of Ta2Se chalcogenide: Theoretical insights Rahman, Tauhidur Abir, Jubair Hossan Sutradhar, Sourav Kumar Moly, Sraboni Saha Khatun, Mst. Maskura Afzal, Md. Asif Naqib, Saleh Hasan Materials Science Strongly Correlated Electrons Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles investigation of hydrostatic-pressure tuning in Ta2Se from 0 to 10 GPa, connecting the structural response, mechanical stability, thermophysical indicators, bonding evolution, electronic and optical behavior, lattice dynamics and superconductivity within a single framework. The derived thermophysical descriptors corroborate a pressure-stiffened lattice: density increases, Debye temperature rises, melting temperature is elevated and minimum thermal conductivity increases, whereas the Grüneisen parameter remains within a narrow window, suggesting no anomalous anharmonic softening. Bond population metrics and electron-density-difference analysis revealed a mixed metallic-covalent bonding picture dominated by a robust Ta-Ta metallic backbone, accompanied by pressure-strengthened Ta-Se hybridization. Electronic-structure calculations show persistent metallicity under compression; pressure broadens bands, reduces density of states at the Fermi level, reshapes the Fermi surface and points to a possible Lifshitz-type reconstruction without symmetry breaking. The optical response remained metallic with Drude-like low-energy behavior and pressure-tunable spectral features. The phonon dispersions exhibit no imaginary modes, confirming dynamical stability. Electron-phonon coupling calculations classify Ta2Se as a weak-coupling, phonon-mediated superconductor with Tc around 3.9 K, consistent with available experiments and establish pressure as a practical control knob for stability and superconductivity-relevant descriptors in this metal-rich layered platform. |
| title | Pressure dependent topological, superconducting, optoelectronic and thermophysical properties of Ta2Se chalcogenide: Theoretical insights |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2602.09727 |